(4-prop-2-enoxycarbonylphenyl)methylsulfanylmethanedithioic acid

C12H12O2S3 — CID 175161821

IUPAC(4-prop-2-enoxycarbonylphenyl)methylsulfanylmethanedithioic acid
SMILESC=CCOC(=O)c1ccc(CSC(=S)S)cc1
InChIInChI=1S/C12H12O2S3/c1-2-7-14-11(13)10-5-3-9(4-6-10)8-17-12(15)16/h2-6H,1,7-8H2,(H,15,16)
InChIKeyVUOJXHCESIIGIE-UHFFFAOYSA-N
MW284.43 g/mol
LogP3.48
Rot. Bonds5

About (4-prop-2-enoxycarbonylphenyl)methylsulfanylmethanedithioic acid

(4-prop-2-enoxycarbonylphenyl)methylsulfanylmethanedithioic acid (PubChem CID 175161821) has the molecular formula C12H12O2S3 and a molecular weight of 284.43 g/mol. Its IUPAC name is (4-prop-2-enoxycarbonylphenyl)methylsulfanylmethanedithioic acid.

Molecular Properties

Compound Name(4-prop-2-enoxycarbonylphenyl)methylsulfanylmethanedithioic acid
PubChem CID175161821
Molecular FormulaC12H12O2S3
Molecular Weight284.43 g/mol
Exact Mass284.00
IUPAC Name(4-prop-2-enoxycarbonylphenyl)methylsulfanylmethanedithioic acid
SMILESC=CCOC(=O)c1ccc(CSC(=S)S)cc1
InChIInChI=1S/C12H12O2S3/c1-2-7-14-11(13)10-5-3-9(4-6-10)8-17-12(15)16/h2-6H,1,7-8H2,(H,15,16)
InChIKeyVUOJXHCESIIGIE-UHFFFAOYSA-N
XLogP3.48
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl 4-[(4-acetylphenyl)methylsulfanylcarbothioylsulfanylmethyl]benzoate
CID 170385442
[4-(2,3-dihydroxypropoxycarbonyl)phenyl]methylsulfanylmethanedithioic acid
CID 175202185
prop-2-enyl 4-(4-prop-2-enoxycarbonylbenzoyl)benzoate
CID 118619511
4-prop-2-enoxycarbonylbenzoic acid
CID 18349855
prop-2-enyl 4-(4-bromophenyl)benzoate
CID 67763944
prop-2-enyl 4-[(4-tert-butylbenzoyl)oxymethyl]benzoate
CID 21474565
prop-2-enyl 4-[[1-amino-1-oxo-2-(2-oxoazetidin-1-yl)propan-2-yl]sulfanylmethyl]benzoate
CID 142642821
prop-2-enyl 4-(aminomethoxy)benzoate
CID 156663143
formic acid;prop-2-enyl benzoate
CID 174813743
2-hydroxyethyl 4-(methylsulfanylcarbothioylsulfanylmethyl)benzoate
CID 87163804
benzene;bis(prop-2-enyl) benzene-1,3-dicarboxylate
CID 175510564
prop-2-enyl 2,3-dihydro-1H-indene-5-carboxylate
CID 58125258

Frequently Asked Questions

What is the IUPAC name of (4-prop-2-enoxycarbonylphenyl)methylsulfanylmethanedithioic acid?
The IUPAC name of (4-prop-2-enoxycarbonylphenyl)methylsulfanylmethanedithioic acid (CID 175161821) is (4-prop-2-enoxycarbonylphenyl)methylsulfanylmethanedithioic acid.
What is the SMILES notation for (4-prop-2-enoxycarbonylphenyl)methylsulfanylmethanedithioic acid?
The canonical SMILES for (4-prop-2-enoxycarbonylphenyl)methylsulfanylmethanedithioic acid is C=CCOC(=O)c1ccc(CSC(=S)S)cc1.
What is the InChIKey of (4-prop-2-enoxycarbonylphenyl)methylsulfanylmethanedithioic acid?
The InChIKey is VUOJXHCESIIGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2S3/c1-2-7-14-11(13)10-5-3-9(4-6-10)8-17-12(15)16/h2-6H,1,7-8H2,(H,15,16).
What are the key properties of (4-prop-2-enoxycarbonylphenyl)methylsulfanylmethanedithioic acid?
(4-prop-2-enoxycarbonylphenyl)methylsulfanylmethanedithioic acid has a molecular weight of 284.43 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-prop-2-enoxycarbonylphenyl)methylsulfanylmethanedithioic acid is sourced from PubChem (CID 175161821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).